2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide

C16H20ClNO2S — CID 81267904

IUPAC2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide
SMILESCC(C)(C)SCC(=O)Nc1cc(Cl)ccc1C#CCCO
InChIInChI=1S/C16H20ClNO2S/c1-16(2,3)21-11-15(20)18-14-10-13(17)8-7-12(14)6-4-5-9-19/h7-8,10,19H,5,9,11H2,1-3H3,(H,18,20)
InChIKeyRVQNVERTDNSGEC-UHFFFAOYSA-N
MW325.86 g/mol
LogP3.54
Rot. Bonds4

About 2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide

2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide (PubChem CID 81267904) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide
PubChem CID81267904
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide
SMILESCC(C)(C)SCC(=O)Nc1cc(Cl)ccc1C#CCCO
InChIInChI=1S/C16H20ClNO2S/c1-16(2,3)21-11-15(20)18-14-10-13(17)8-7-12(14)6-4-5-9-19/h7-8,10,19H,5,9,11H2,1-3H3,(H,18,20)
InChIKeyRVQNVERTDNSGEC-UHFFFAOYSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide
CID 81271553
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 81270405
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021919
2-tert-butylsulfanyl-N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 65437630
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyacetamide
CID 81270719
2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
CID 63334317
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide
CID 81270273
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81269570
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974028
2-tert-butylsulfanyl-N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 60804365
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
CID 81267902
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide
CID 81270807

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide (CID 81267904) is 2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide is CC(C)(C)SCC(=O)Nc1cc(Cl)ccc1C#CCCO.
What is the InChIKey of 2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide?
The InChIKey is RVQNVERTDNSGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-16(2,3)21-11-15(20)18-14-10-13(17)8-7-12(14)6-4-5-9-19/h7-8,10,19H,5,9,11H2,1-3H3,(H,18,20).
What are the key properties of 2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide?
2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide has a molecular weight of 325.86 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide is sourced from PubChem (CID 81267904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).